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Chlorine in PDB 4ele: Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase

Enzymatic activity of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase

All present enzymatic activity of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase:
1.5.1.3;

Protein crystallography data

The structure of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase, PDB code: 4ele was solved by C.R.Bourne, W.W.Barrow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.09 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.545, 136.302, 168.554, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 25.3

Other elements in 4ele:

The structure of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase also contains other interesting chemical elements:

Calcium (Ca) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase (pdb code 4ele). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase, PDB code: 4ele:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4ele

Go back to Chlorine Binding Sites List in 4ele
Chlorine binding site 1 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:24.2
occ:1.00
 CA A:GLY44 3.3 23.9 1.0
N A:ASN47 3.4 24.1 1.0
CA A:GLY98 3.4 17.8 1.0
C A:GLY44 3.6 23.2 1.0
CB A:ASN47 3.8 21.5 1.0
O A:GLY97 3.9 18.8 1.0
N A:GLY44 3.9 18.1 1.0
CB A:LYS46 3.9 31.2 1.0
O A:GLY44 3.9 20.6 1.0
N A:LYS46 4.0 24.0 1.0
CA A:ASN47 4.2 26.2 1.0
CG1 A:ILE101 4.2 20.3 1.0
N A:ARG45 4.2 19.5 1.0
N A:GLY98 4.3 25.3 1.0
CA A:LYS46 4.3 27.1 1.0
C A:LYS46 4.3 26.7 1.0
CE A:LYS46 4.5 48.2 1.0
C A:GLY97 4.5 23.8 1.0
C A:GLY98 4.6 20.0 1.0
CG A:ASN47 4.7 27.2 1.0
C A:ARG45 4.9 26.7 1.0
CD1 A:ILE101 5.0 20.3 1.0

Chlorine binding site 2 out of 8 in 4ele

Go back to Chlorine Binding Sites List in 4ele
Chlorine binding site 2 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:32.8
occ:1.00
 O B:HOH394 3.2 28.3 1.0
O B:HOH407 3.3 34.7 1.0
CA B:GLY98 3.5 22.7 1.0
CA B:GLY44 3.5 18.3 1.0
N B:ASN47 3.6 28.2 1.0
CB B:ASN47 3.7 33.3 1.0
C B:GLY44 3.8 22.6 1.0
NZ B:LYS46 4.0 47.6 1.0
O B:GLY44 4.0 25.4 1.0
O B:GLY97 4.0 13.7 1.0
N B:GLY44 4.0 20.0 1.0
CB B:LYS46 4.2 31.8 1.0
CG1 B:ILE101 4.2 18.0 1.0
N B:LYS46 4.2 24.4 1.0
CA B:ASN47 4.3 27.9 1.0
N B:GLY98 4.3 26.0 1.0
N B:ARG45 4.4 23.6 1.0
CA B:LYS46 4.5 30.4 1.0
C B:LYS46 4.5 34.3 1.0
C B:GLY97 4.6 22.0 1.0
C B:GLY98 4.8 19.1 1.0
CG B:ASN47 4.8 37.5 1.0
CD1 B:ILE101 4.9 16.1 1.0
C B:ARG45 5.0 26.8 1.0

Chlorine binding site 3 out of 8 in 4ele

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Chlorine binding site 3 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:22.0
occ:1.00
 O C:HOH332 3.1 22.1 1.0
CA C:GLY98 3.3 18.7 1.0
N C:ASN47 3.4 25.1 1.0
CA C:GLY44 3.5 19.5 1.0
CB C:ASN47 3.6 22.3 1.0
C C:GLY44 3.7 21.3 1.0
O C:GLY97 3.9 16.1 1.0
N C:LYS46 3.9 22.6 1.0
O C:GLY44 3.9 19.1 1.0
N C:GLY44 4.0 19.7 1.0
CB C:LYS46 4.0 24.7 1.0
N C:GLY98 4.0 21.5 1.0
CA C:ASN47 4.1 26.7 1.0
N C:ARG45 4.2 22.3 1.0
CA C:LYS46 4.3 27.6 1.0
C C:LYS46 4.3 27.9 1.0
CG1 C:ILE101 4.3 18.7 1.0
C C:GLY97 4.4 21.2 1.0
CE C:LYS46 4.5 33.7 1.0
C C:ARG45 4.7 23.0 1.0
C C:GLY98 4.7 21.5 1.0
CG C:ASN47 4.8 25.7 1.0
CG C:LYS46 4.8 29.3 1.0

Chlorine binding site 4 out of 8 in 4ele

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Chlorine binding site 4 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl202

b:27.5
occ:1.00
 O D:HOH327 3.2 30.7 1.0
O D:HOH347 3.2 23.5 1.0
CA D:GLY44 3.3 22.2 1.0
N D:ASN47 3.5 26.3 1.0
CA D:GLY98 3.5 20.3 1.0
CB D:ASN47 3.6 30.7 1.0
C D:GLY44 3.7 26.3 1.0
N D:GLY44 4.0 15.5 1.0
O D:GLY97 4.0 17.4 1.0
CB D:LYS46 4.0 37.5 1.0
N D:LYS46 4.0 28.4 1.0
CG1 D:ILE101 4.0 21.4 1.0
O D:GLY44 4.1 25.1 1.0
CA D:ASN47 4.2 32.4 1.0
O D:HOH390 4.2 34.3 1.0
N D:ARG45 4.2 29.8 1.0
N D:GLY98 4.2 28.4 1.0
CA D:LYS46 4.3 35.3 1.0
CE D:LYS46 4.4 42.8 1.0
C D:LYS46 4.4 35.6 1.0
CG D:ASN47 4.4 36.6 1.0
C D:GLY97 4.5 24.8 1.0
OD1 D:ASN47 4.6 40.8 1.0
C D:ARG45 4.8 26.9 1.0
C D:GLY98 4.8 22.8 1.0
CD1 D:ILE101 4.9 21.2 1.0

Chlorine binding site 5 out of 8 in 4ele

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Chlorine binding site 5 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl202

b:36.1
occ:1.00
 N E:ASN47 3.3 36.1 1.0
CA E:GLY98 3.4 23.7 1.0
CA E:GLY44 3.5 27.7 1.0
CB E:ASN47 3.6 29.4 1.0
C E:GLY44 3.7 30.6 1.0
O E:GLY44 3.8 31.6 1.0
N E:GLY44 3.9 26.0 1.0
CB E:LYS46 3.9 37.6 1.0
O E:GLY97 3.9 24.1 1.0
N E:LYS46 3.9 32.7 1.0
N E:GLY98 4.0 23.5 1.0
CA E:ASN47 4.1 35.5 1.0
CA E:LYS46 4.2 40.8 1.0
C E:LYS46 4.2 35.6 1.0
NZ E:LYS46 4.2 49.8 1.0
CE E:LYS46 4.3 49.9 1.0
N E:ARG45 4.3 33.0 1.0
C E:GLY97 4.4 26.9 1.0
CG1 E:ILE101 4.4 20.4 1.0
CG E:ASN47 4.7 29.5 1.0
CG E:LYS46 4.8 38.1 1.0
C E:GLY98 4.8 24.0 1.0
C E:ARG45 4.8 35.4 1.0
ND2 E:ASN47 4.9 30.1 1.0

Chlorine binding site 6 out of 8 in 4ele

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Chlorine binding site 6 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl202

b:39.2
occ:1.00
 CA F:GLY98 3.3 25.8 1.0
CA F:GLY44 3.4 26.8 1.0
N F:ASN47 3.5 39.1 1.0
CB F:ASN47 3.6 36.3 1.0
N F:GLY44 3.8 28.5 1.0
O F:GLY97 3.8 22.4 1.0
C F:GLY44 3.9 31.4 1.0
N F:GLY98 3.9 27.4 1.0
CB F:LYS46 4.0 43.0 1.0
CE F:LYS46 4.1 61.6 1.0
N F:LYS46 4.1 38.6 1.0
CA F:ASN47 4.1 37.2 1.0
CG1 F:ILE101 4.2 27.8 1.0
O F:GLY44 4.2 32.7 1.0
C F:LYS46 4.3 39.3 1.0
CA F:LYS46 4.3 39.0 1.0
C F:GLY97 4.3 29.2 1.0
OD1 F:ASN47 4.4 49.5 1.0
N F:ARG45 4.4 36.8 1.0
CG F:ASN47 4.5 41.9 1.0
C F:GLY98 4.7 24.9 1.0
CG F:LYS46 4.9 52.7 1.0
C F:ARG45 5.0 37.7 1.0

Chlorine binding site 7 out of 8 in 4ele

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Chlorine binding site 7 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl202

b:33.3
occ:1.00
 N G:ASN47 3.3 37.5 1.0
CA G:GLY44 3.4 29.1 1.0
CA G:GLY98 3.4 33.9 1.0
CB G:ASN47 3.5 35.1 1.0
C G:GLY44 3.7 32.3 1.0
CB G:LYS46 3.9 32.9 1.0
N G:GLY44 4.0 30.5 1.0
N G:LYS46 4.0 26.9 1.0
CA G:ASN47 4.0 36.3 1.0
N G:GLY98 4.1 32.7 1.0
O G:GLY97 4.1 23.2 1.0
O G:GLY44 4.1 30.0 1.0
N G:ARG45 4.2 37.0 1.0
CA G:LYS46 4.3 34.7 1.0
C G:LYS46 4.3 38.4 1.0
CE G:LYS46 4.5 51.2 1.0
CG1 G:ILE101 4.5 28.0 1.0
C G:GLY97 4.5 29.8 1.0
CG G:ASN47 4.6 37.0 1.0
OD1 G:ASN47 4.7 41.8 1.0
C G:ARG45 4.7 32.1 1.0
C G:GLY98 4.8 26.6 1.0
CG G:LYS46 4.9 38.9 1.0

Chlorine binding site 8 out of 8 in 4ele

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Chlorine binding site 8 out of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl203

b:51.0
occ:1.00
 O H:HOH399 3.2 36.7 1.0
CA H:GLY98 3.3 35.8 1.0
CA H:GLY44 3.4 47.7 1.0
N H:ASN47 3.4 45.7 1.0
CB H:ASN47 3.5 40.0 1.0
C H:GLY44 3.6 51.6 1.0
CE H:LYS46 3.8 53.4 1.0
N H:GLY44 3.9 41.2 1.0
O H:GLY97 3.9 24.6 1.0
N H:ARG45 4.0 56.1 1.0
CG1 H:ILE101 4.0 28.9 1.0
N H:LYS46 4.0 52.1 1.0
CA H:ASN47 4.1 46.1 1.0
N H:GLY98 4.1 38.1 1.0
O H:GLY44 4.1 48.6 1.0
CB H:LYS46 4.2 53.2 1.0
NZ H:LYS46 4.3 57.6 1.0
C H:GLY97 4.4 32.7 1.0
C H:LYS46 4.4 49.2 1.0
CG H:ASN47 4.4 40.1 1.0
CA H:LYS46 4.4 49.6 1.0
OD1 H:ASN47 4.5 41.3 1.0
CD1 H:ILE101 4.6 24.8 1.0
CD H:LYS46 4.6 55.8 1.0
C H:GLY98 4.7 31.4 1.0
C H:ARG45 4.8 55.6 1.0
CA H:ARG45 4.9 52.6 1.0

Reference:

C.R.Bourne, N.Wakeham, B.Nammalwar, V.Tseitin, P.C.Bourne, E.W.Barrow, S.Mylvaganam, K.Ramnarayan, R.A.Bunce, K.D.Berlin, W.W.Barrow. Structure-Activity Relationship For Enantiomers of Potent Inhibitors of B. Anthracis Dihydrofolate Reductase. Biochim.Biophys.Acta V.1834 46 2013.
ISSN: ISSN 0006-3002
PubMed: 22999981
DOI: 10.1016/J.BBAPAP.2012.09.001
Page generated: Sun Jul 21 13:00:34 2024

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